期刊
JOURNAL OF CHEMICAL PHYSICS
卷 116, 期 9, 页码 3730-3738出版社
AMER INST PHYSICS
DOI: 10.1063/1.1436478
关键词
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A multiconfigurational self-consistent-field/molecular mechanics (MC-SCF/MM) linear response method that includes polarization effects is presented for calculating molecular properties of solvated systems. Accessible properties include frequency-dependent molecular polarizabilities, electronic excitation energies, and transition moments. Sample calculations are presented for H2O in aqueous solution. (C) 2002 American Institute of Physics.
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